UNRES-Dock example update

[unres.git] / examples / UNRES-Dock / output / cluster2allatom.csh

diff --git a/examples/UNRES-Dock/output/cluster2allatom.csh b/examples/UNRES-Dock/output/cluster2allatom.csh
index 9805593..536e854 100755 (executable)
--- a/examples/UNRES-Dock/output/cluster2allatom.csh
+++ b/examples/UNRES-Dock/output/cluster2allatom.csh
@@ -2,10 +2,7 @@
 set file=$1
 set numstruc = `grep -c ENERGY $file`
 set numatom = `grep -c ATOM $file`
-#echo $numstruc $numatom
-#set numTER = `grep -c TER $file`
 set numatom = `echo "($numatom / $numstruc)+3" | bc`
-#set numatom = `echo $numatom | cut -c 1-5`
 set i = 1
 set j = 2
 echo "TER" > TER
@@ -37,10 +34,21 @@ egrep " B | C " structure$i.pdb > structure${i}b.pdb
 /users2/vetinari/pulchra306/pulchra -q -f -g structure${i}a.pdb
 /users2/vetinari/pulchra306/pulchra -q -f -g structure${i}b.pdb
 
-cat structure${i}a.rebuilt.pdb TER structure${i}b.rebuilt.pdb > structure${i}.pdb
+grep "ATOM" structure${i}a.rebuilt.pdb > temps1
+grep "ATOM" structure${i}b.rebuilt.pdb > temps2
+
+awk -F "" '{print $1$2$3$4$5$6$7$8$9$10$11$12$13$14$15$16$17$18$19$20$21"A"$23$24$25$26$27$28$29$30$31$32$33$34$35$36$37$38$39$40$41$42$43$44$45$46$47$48$49$50$51$52$53$54}' temps1 > temps1a
+awk -F "" '{print $1$2$3$4$5$6$7$8$9$10$11$12$13$14$15$16$17$18$19$20$21"B"$23$24$25$26$27$28$29$30$31$32$33$34$35$36$37$38$39$40$41$42$43$44$45$46$47$48$49$50$51$52$53$54}' temps2 > temps2a
+
+
+cat temps1a TER temps2a > structure${i}.pdb
 
 set i = `echo $i+1 | bc`
 set j = `echo $j+2 | bc`
-rm structur$i.pdb structure$i.pdb structure${i}a.pdb structure${i}b.pdb structure${i}a.rebuilt.pdb structure${i}b.rebuilt.pdb
 end
-rm TER
+
+rm TER tempo temps1 temps2 temps1a temps2a structure*a*.pdb structure*b*.pdb
+
+foreach file (structur[0-9].pdb structur[0-9][0-9].pdb)
+rm $file
+end